MMsINC Database Search


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MMsINC code: MMs01824708

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1CCCC)C(OCC)=O

InChI:

InChI=1/C17H20ClNO2/c1-4-6-7-13-11(3)19-15-9-8-12(17(20)21-5-2)10-14(15)16(13)18/h8-10H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6878 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -5.43617	SlogP: 4.71589	Reactive groups: 0

Topological Properties
Globularity: 0.0322461	Sterimol/B1: 2.2567	Sterimol/B2: 2.30337	Sterimol/B3: 4.47238
Sterimol/B4: 6.68032	Sterimol/L: 18.4669

Surface and Volume Properties
Accessible surface: 574.996	Positive charged surface: 353.075	Negative charged surface: 215.433	Volume: 299.125
Hydrophobic surface: 472.981	Hydrophilic surface: 102.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.